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The two-dimensional graphene-like carbon allotrope, graphyne, has been recently fabricated and exhibits many interesting electronic properties. In this work, we investigate the thermoelectric properties of γ-graphyne by performing first-principles calculations combined with Boltzmann transport theory for both electron and phonon. The carrier relaxation time is accurately evaluated from the ultra-dense...
As a new carbon allotrope, the recently fabricated graphdiyne has attracted much attention due to its interesting two-dimensional character. Here we demonstrate by multiscale computations that, unlike graphene, graphdiyne has a natural band gap, and simultaneously possess high electrical conductivity, large Seebeck coefficient, and low thermal conductivity. At a carrier concentration of 2.74×1011cm...
The room temperature thermoelectric properties of three kinds of small diameter carbon nanowires are investigated by using nonequilibrium Green’s function method and molecular dynamics simulations. Due to very low thermal conductance and a relatively high power factor, these nanowires are found to exhibit better thermoelectric performance than other low-dimensional carbon-based materials such as carbon...
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